[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate

C35H44O5 — CID 54581075

IUPAC[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(=O)c(Cc3ccc(OC)cc3)coc2c1
InChIInChI=1S/C35H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(36)40-31-23-24-32-33(26-31)39-27-29(35(32)37)25-28-19-21-30(38-2)22-20-28/h7-10,19-24,26-27H,3-6,11-18,25H2,1-2H3/b8-7-,10-9+
InChIKeyWIYVOVRCPZYAGP-UQGDGPGGSA-N
MW544.73 g/mol
LogP9.11
Rot. Bonds18

About [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate

[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate (PubChem CID 54581075) has the molecular formula C35H44O5 and a molecular weight of 544.73 g/mol. Its IUPAC name is [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate.

Molecular Properties

Compound Name[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
PubChem CID54581075
Molecular FormulaC35H44O5
Molecular Weight544.73 g/mol
Exact Mass544.32
IUPAC Name[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
SMILESCCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(=O)c(Cc3ccc(OC)cc3)coc2c1
InChIInChI=1S/C35H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(36)40-31-23-24-32-33(26-31)39-27-29(35(32)37)25-28-19-21-30(38-2)22-20-28/h7-10,19-24,26-27H,3-6,11-18,25H2,1-2H3/b8-7-,10-9+
InChIKeyWIYVOVRCPZYAGP-UQGDGPGGSA-N
XLogP9.11
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one
CID 71494274
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
ethyl 4-(7-methoxy-4-oxochromen-3-yl)butanoate
CID 14844842
(4-ethyl-2-oxochromen-7-yl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925896
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3H-1-benzofuran-6-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54586939
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate?
The IUPAC name of [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate (CID 54581075) is [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate.
What is the SMILES notation for [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate?
The canonical SMILES for [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate is CCCCC/C=C\C=C\CCCCCCCCC(=O)Oc1ccc2c(=O)c(Cc3ccc(OC)cc3)coc2c1.
What is the InChIKey of [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate?
The InChIKey is WIYVOVRCPZYAGP-UQGDGPGGSA-N. The full InChI is InChI=1S/C35H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(36)40-31-23-24-32-33(26-31)39-27-29(35(32)37)25-28-19-21-30(38-2)22-20-28/h7-10,19-24,26-27H,3-6,11-18,25H2,1-2H3/b8-7-,10-9+.
What are the key properties of [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate?
[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate has a molecular weight of 544.73 g/mol, XLogP of 9.11, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 54581075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).